1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C16H14Cl2N6O3 — CID 19506262

IUPAC1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)n1ccc(C(=O)O)n1
InChIInChI=1S/C16H14Cl2N6O3/c1-9(24-5-4-13(21-24)15(26)27)14(25)20-16-19-8-23(22-16)7-10-2-3-11(17)6-12(10)18/h2-6,8-9H,7H2,1H3,(H,26,27)(H,20,22,25)
InChIKeyMEOFMABRHQKHDF-UHFFFAOYSA-N
MW409.23 g/mol
LogP2.73
Rot. Bonds6

About 1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19506262) has the molecular formula C16H14Cl2N6O3 and a molecular weight of 409.23 g/mol. Its IUPAC name is 1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19506262
Molecular FormulaC16H14Cl2N6O3
Molecular Weight409.23 g/mol
Exact Mass408.05
IUPAC Name1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)n1ccc(C(=O)O)n1
InChIInChI=1S/C16H14Cl2N6O3/c1-9(24-5-4-13(21-24)15(26)27)14(25)20-16-19-8-23(22-16)7-10-2-3-11(17)6-12(10)18/h2-6,8-9H,7H2,1H3,(H,26,27)(H,20,22,25)
InChIKeyMEOFMABRHQKHDF-UHFFFAOYSA-N
XLogP2.73
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506267
1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502265
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537970
2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide
CID 19551431
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19268631
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538593
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475940
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516665
1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506189
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19268594
1-[1-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470922
2-(4-chloropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19538559

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19506262) is 1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is CC(C(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is MEOFMABRHQKHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N6O3/c1-9(24-5-4-13(21-24)15(26)27)14(25)20-16-19-8-23(22-16)7-10-2-3-11(17)6-12(10)18/h2-6,8-9H,7H2,1H3,(H,26,27)(H,20,22,25).
What are the key properties of 1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 409.23 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19506262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).